3-iodo-1H-indazole

• ChemBase ID: 67121
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: [nH]1nc(c2ccccc12)I
• Canonical SMILES: Ic1n[nH]c2c1cccc2
• InChI: InChI=1S/C7H5IN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
• InChIKey: UDKYMMQGPNFWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-1H-indazole
• IUPAC Traditional name: 3-iodo-1H-indazole
• Synonyms: 3-Iodo-1H-indazole

Database IDs

• CAS Number: 66607-27-0
• MDL Number: MFCD04972469; MFCD20502611
• PubChem SID: 162032857
• PubChem CID: 10911744

CALCULATED PROPERTIES

• Acid pKa: 10.631521
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2578359
• LogD (pH = 7.4): 2.2575912
• Log P: 2.2578397
• Molar Refractivity: 49.1437 cm^3
• Polarizability: 19.79586 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%